Detailed information for compound 1655131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.391 | Formula: C20H19F4N5O2
  • H donors: 1 H acceptors: 4 LogP: 4.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)N(c1cc(F)cc(c1)c1[nH]nnn1)Cc1cccc(c1)OC(F)(F)F
  • InChi: 1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
  • InChiKey: UAHVGQVTFGOJQH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily B, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily B, polypeptide 6 491 aa 395 aa 19.5 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0196 1 1
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0196 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0196 1 0.5
Schistosoma mansoni monoxygenase 0.0196 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0196 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0196 1 1
Mycobacterium ulcerans hypothetical protein 0.0196 1 1
Mycobacterium ulcerans oxidoreductase GMC-type 0.0196 1 1
Leishmania major hypothetical protein, conserved 0.0196 1 1
Loa Loa (eye worm) hypothetical protein 0.0196 1 1
Echinococcus multilocularis protein MICAL 3 0.0196 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0196 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0196 1 1
Trypanosoma cruzi Monooxygenase, putative 0.0196 1 1
Echinococcus granulosus protein MICAL 3 0.0196 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0196 1 1
Toxoplasma gondii FAD binding domain-containing protein 0.0196 1 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0196 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0196 1 0.5
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0196 1 0.5
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0196 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0196 1 1
Toxoplasma gondii FAD binding domain-containing protein 0.0196 1 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0196 1 0.5
Leishmania major hypothetical protein, conserved 0.0196 1 1
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0196 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0196 1 0.5
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0196 1 1
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0196 1 0.5
Trypanosoma brucei Monooxygenase, putative 0.0196 1 1
Schistosoma mansoni hypothetical protein 0.0196 1 0.5
Brugia malayi Cytochrome P450 family protein 0.004 0.0741 1
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0196 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0196 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0196 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0741 0.0741

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 10 uM Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry ChEMBL. 24900284
IC50 (ADMET) > 10 uM Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry ChEMBL. 24900284
IC50 (ADMET) > 10 uM Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry ChEMBL. 24900284
IC50 (ADMET) > 10 uM Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry ChEMBL. 24900284
Ki (binding) = 4.5 nM Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay ChEMBL. 24900284

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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